3-[2-(dimethylamino)ethylamino]-4-hydroxycyclobut-3-ene-1,2-dione

C8H12N2O3 — CID 139146663

IUPAC3-[2-(dimethylamino)ethylamino]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCN(C)CCNc1c(O)c(=O)c1=O
InChIInChI=1S/C8H12N2O3/c1-10(2)4-3-9-5-6(11)8(13)7(5)12/h9,11H,3-4H2,1-2H3
InChIKeyKFHVMJPVSCVJTL-UHFFFAOYSA-N
MW184.19 g/mol
LogP-1.04
Rot. Bonds4

About 3-[2-(dimethylamino)ethylamino]-4-hydroxycyclobut-3-ene-1,2-dione

3-[2-(dimethylamino)ethylamino]-4-hydroxycyclobut-3-ene-1,2-dione (PubChem CID 139146663) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethylamino]-4-hydroxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethylamino]-4-hydroxycyclobut-3-ene-1,2-dione
PubChem CID139146663
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name3-[2-(dimethylamino)ethylamino]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCN(C)CCNc1c(O)c(=O)c1=O
InChIInChI=1S/C8H12N2O3/c1-10(2)4-3-9-5-6(11)8(13)7(5)12/h9,11H,3-4H2,1-2H3
InChIKeyKFHVMJPVSCVJTL-UHFFFAOYSA-N
XLogP-1.04
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethylamino]-4-hydroxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-(dimethylamino)ethylamino]-4-hydroxycyclobut-3-ene-1,2-dione (CID 139146663) is 3-[2-(dimethylamino)ethylamino]-4-hydroxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-(dimethylamino)ethylamino]-4-hydroxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-(dimethylamino)ethylamino]-4-hydroxycyclobut-3-ene-1,2-dione is CN(C)CCNc1c(O)c(=O)c1=O.
What is the InChIKey of 3-[2-(dimethylamino)ethylamino]-4-hydroxycyclobut-3-ene-1,2-dione?
The InChIKey is KFHVMJPVSCVJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-10(2)4-3-9-5-6(11)8(13)7(5)12/h9,11H,3-4H2,1-2H3.
What are the key properties of 3-[2-(dimethylamino)ethylamino]-4-hydroxycyclobut-3-ene-1,2-dione?
3-[2-(dimethylamino)ethylamino]-4-hydroxycyclobut-3-ene-1,2-dione has a molecular weight of 184.19 g/mol, XLogP of -1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethylamino]-4-hydroxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 139146663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).